N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C23H20F2N4O3 — CID 134607442

IUPACN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1cc2n(n1)CCOC2c1ccccc1
InChIInChI=1S/C23H20F2N4O3/c24-15-10-14-6-7-17(22(30)27-20(14)16(25)11-15)26-23(31)18-12-19-21(13-4-2-1-3-5-13)32-9-8-29(19)28-18/h1-5,10-12,17,21H,6-9H2,(H,26,31)(H,27,30)/t17-,21?/m0/s1
InChIKeyNWQUMHXLEDYROJ-PBVYKCSPSA-N
MW438.43 g/mol
LogP2.96
Rot. Bonds3

About N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 134607442) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID134607442
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC NameN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1cc2n(n1)CCOC2c1ccccc1
InChIInChI=1S/C23H20F2N4O3/c24-15-10-14-6-7-17(22(30)27-20(14)16(25)11-15)26-23(31)18-12-19-21(13-4-2-1-3-5-13)32-9-8-29(19)28-18/h1-5,10-12,17,21H,6-9H2,(H,26,31)(H,27,30)/t17-,21?/m0/s1
InChIKeyNWQUMHXLEDYROJ-PBVYKCSPSA-N
XLogP2.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide with MolForge

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Related Compounds

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N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,3-difluorophenyl)-5-fluoropicolinamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 134607442) is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1cc2n(n1)CCOC2c1ccccc1.
What is the InChIKey of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is NWQUMHXLEDYROJ-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c24-15-10-14-6-7-17(22(30)27-20(14)16(25)11-15)26-23(31)18-12-19-21(13-4-2-1-3-5-13)32-9-8-29(19)28-18/h1-5,10-12,17,21H,6-9H2,(H,26,31)(H,27,30)/t17-,21?/m0/s1.
What are the key properties of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 438.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 134607442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).